Program PWSCF v.5.1 starts on 27Aug2014 at 18:23:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: /home/neeraj/espresso-5.1/tempdir/CuInS2.save/ G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2913 1171 361 100025 25289 4341 bravais-lattice index = 7 lattice parameter (alat) = 10.4313 a.u. unit-cell volume = 1139.1595 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0) celldm(1)= 10.431288 celldm(2)= 0.000000 celldm(3)= 2.007246 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 1.003623 ) a(2) = ( 0.500000 0.500000 1.003623 ) a(3) = ( -0.500000 -0.500000 1.003623 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.498195 ) b(3) = ( -1.000000 0.000000 0.498195 ) PseudoPot. # 1 for Cu read from file: /home/neeraj/espresso-5.1/pseudo/Cu.pbe-d-rrkjus.UPF MD5 check sum: 855c9c66b119533e70b4be5d3ca221fe Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /home/neeraj/espresso-5.1/pseudo/In.pbe-d-rrkjus.UPF MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1241 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for S read from file: /home/neeraj/espresso-5.1/pseudo/S.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: e5b4535a4bf9e0cc2db60196e4d9c48e Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) In 13.00 114.81800 In( 1.00) S 6.00 32.06500 S( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Cu tau( 2) = ( 0.0000000 0.5000000 0.2500000 ) 3 In tau( 3) = ( 0.0000000 0.0000000 0.5000000 ) 4 In tau( 4) = ( 0.0000000 0.5000000 0.7500000 ) 5 S tau( 5) = ( 0.2000000 0.4000000 0.1250000 ) 6 S tau( 6) = ( -0.2000000 0.7500000 0.1250000 ) 7 S tau( 7) = ( 0.7500000 0.2000000 0.8750000 ) 8 S tau( 8) = ( 0.4000000 -0.2000000 0.8750000 ) number of k points= 96 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.0000000 0.1868231), wk = 0.0312500 k( 2) = ( 0.3750000 0.0000000 -0.0622744), wk = 0.0312500 k( 3) = ( -0.1250000 0.2500000 0.3113718), wk = 0.0156250 k( 4) = ( 0.3750000 0.2500000 0.0622744), wk = 0.0156250 k( 5) = ( -0.1250000 -0.5000000 -0.0622744), wk = 0.0312500 k( 6) = ( 0.3750000 -0.5000000 -0.3113718), wk = 0.0312500 k( 7) = ( -0.1250000 -0.2500000 0.0622744), wk = 0.0156250 k( 8) = ( 0.3750000 -0.2500000 -0.1868231), wk = 0.0156250 k( 9) = ( 0.1250000 -0.2500000 0.1868231), wk = 0.0156250 k( 10) = ( 0.6250000 -0.2500000 -0.0622744), wk = 0.0156250 k( 11) = ( 0.1250000 0.0000000 0.3113718), wk = 0.0312500 k( 12) = ( 0.6250000 0.0000000 0.0622744), wk = 0.0312500 k( 13) = ( 0.1250000 -0.7500000 -0.0622744), wk = 0.0156250 k( 14) = ( 0.6250000 -0.7500000 -0.3113718), wk = 0.0156250 k( 15) = ( 0.1250000 0.0000000 0.1868231), wk = 0.0312500 k( 16) = ( 0.0000000 -0.1250000 -0.1868231), wk = 0.0312500 k( 17) = ( 0.0000000 0.1250000 -0.1868231), wk = 0.0312500 k( 18) = ( -0.3750000 0.0000000 -0.0622744), wk = 0.0312500 k( 19) = ( 0.0000000 0.3750000 0.0622744), wk = 0.0312500 k( 20) = ( 0.0000000 -0.3750000 0.0622744), wk = 0.0312500 k( 21) = ( 0.1250000 -0.2500000 0.3113718), wk = 0.0156250 k( 22) = ( 0.1250000 0.2500000 -0.3113718), wk = 0.0156250 k( 23) = ( -0.1250000 -0.2500000 -0.3113718), wk = 0.0156250 k( 24) = ( 0.2500000 -0.1250000 -0.3113718), wk = 0.0156250 k( 25) = ( -0.2500000 0.1250000 -0.3113718), wk = 0.0156250 k( 26) = ( 0.2500000 0.1250000 0.3113718), wk = 0.0156250 k( 27) = ( -0.2500000 -0.1250000 0.3113718), wk = 0.0156250 k( 28) = ( -0.3750000 -0.2500000 0.0622744), wk = 0.0156250 k( 29) = ( -0.3750000 0.2500000 -0.0622744), wk = 0.0156250 k( 30) = ( 0.3750000 -0.2500000 -0.0622744), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0622744), wk = 0.0156250 k( 32) = ( -0.2500000 -0.3750000 -0.0622744), wk = 0.0156250 k( 33) = ( 0.2500000 -0.3750000 0.0622744), wk = 0.0156250 k( 34) = ( -0.2500000 0.3750000 0.0622744), wk = 0.0156250 k( 35) = ( 0.1250000 0.5000000 -0.0622744), wk = 0.0312500 k( 36) = ( 0.1250000 -0.5000000 0.0622744), wk = 0.0312500 k( 37) = ( -0.1250000 0.5000000 0.0622744), wk = 0.0312500 k( 38) = ( -0.5000000 -0.1250000 0.0622744), wk = 0.0312500 k( 39) = ( 0.5000000 0.1250000 0.0622744), wk = 0.0312500 k( 40) = ( -0.5000000 0.1250000 -0.0622744), wk = 0.0312500 k( 41) = ( 0.5000000 -0.1250000 -0.0622744), wk = 0.0312500 k( 42) = ( -0.3750000 0.5000000 -0.3113718), wk = 0.0312500 k( 43) = ( -0.3750000 -0.5000000 0.3113718), wk = 0.0312500 k( 44) = ( 0.3750000 0.5000000 0.3113718), wk = 0.0312500 k( 45) = ( -0.5000000 0.3750000 0.3113718), wk = 0.0312500 k( 46) = ( 0.5000000 -0.3750000 0.3113718), wk = 0.0312500 k( 47) = ( -0.5000000 -0.3750000 -0.3113718), wk = 0.0312500 k( 48) = ( 0.5000000 0.3750000 -0.3113718), wk = 0.0312500 k( 49) = ( 0.1250000 0.2500000 0.0622744), wk = 0.0156250 k( 50) = ( 0.1250000 -0.2500000 -0.0622744), wk = 0.0156250 k( 51) = ( -0.1250000 0.2500000 -0.0622744), wk = 0.0156250 k( 52) = ( -0.2500000 -0.1250000 -0.0622744), wk = 0.0156250 k( 53) = ( 0.2500000 0.1250000 -0.0622744), wk = 0.0156250 k( 54) = ( -0.2500000 0.1250000 0.0622744), wk = 0.0156250 k( 55) = ( 0.2500000 -0.1250000 0.0622744), wk = 0.0156250 k( 56) = ( -0.3750000 0.2500000 -0.1868231), wk = 0.0156250 k( 57) = ( -0.3750000 -0.2500000 0.1868231), wk = 0.0156250 k( 58) = ( 0.3750000 0.2500000 0.1868231), wk = 0.0156250 k( 59) = ( -0.2500000 0.3750000 0.1868231), wk = 0.0156250 k( 60) = ( 0.2500000 -0.3750000 0.1868231), wk = 0.0156250 k( 61) = ( -0.2500000 -0.3750000 -0.1868231), wk = 0.0156250 k( 62) = ( 0.2500000 0.3750000 -0.1868231), wk = 0.0156250 k( 63) = ( -0.1250000 0.2500000 0.1868231), wk = 0.0156250 k( 64) = ( -0.1250000 -0.2500000 -0.1868231), wk = 0.0156250 k( 65) = ( 0.1250000 0.2500000 -0.1868231), wk = 0.0156250 k( 66) = ( -0.2500000 0.1250000 -0.1868231), wk = 0.0156250 k( 67) = ( 0.2500000 -0.1250000 -0.1868231), wk = 0.0156250 k( 68) = ( -0.2500000 -0.1250000 0.1868231), wk = 0.0156250 k( 69) = ( 0.2500000 0.1250000 0.1868231), wk = 0.0156250 k( 70) = ( -0.6250000 0.2500000 -0.0622744), wk = 0.0156250 k( 71) = ( -0.6250000 -0.2500000 0.0622744), wk = 0.0156250 k( 72) = ( 0.6250000 0.2500000 0.0622744), wk = 0.0156250 k( 73) = ( -0.2500000 0.6250000 0.0622744), wk = 0.0156250 k( 74) = ( 0.2500000 -0.6250000 0.0622744), wk = 0.0156250 k( 75) = ( -0.2500000 -0.6250000 -0.0622744), wk = 0.0156250 k( 76) = ( 0.2500000 0.6250000 -0.0622744), wk = 0.0156250 k( 77) = ( -0.1250000 0.0000000 0.3113718), wk = 0.0312500 k( 78) = ( 0.0000000 0.1250000 -0.3113718), wk = 0.0312500 k( 79) = ( 0.0000000 -0.1250000 -0.3113718), wk = 0.0312500 k( 80) = ( -0.6250000 0.0000000 0.0622744), wk = 0.0312500 k( 81) = ( 0.0000000 0.6250000 -0.0622744), wk = 0.0312500 k( 82) = ( 0.0000000 -0.6250000 -0.0622744), wk = 0.0312500 k( 83) = ( -0.1250000 0.7500000 -0.0622744), wk = 0.0156250 k( 84) = ( -0.1250000 -0.7500000 0.0622744), wk = 0.0156250 k( 85) = ( 0.1250000 0.7500000 0.0622744), wk = 0.0156250 k( 86) = ( -0.7500000 0.1250000 0.0622744), wk = 0.0156250 k( 87) = ( 0.7500000 -0.1250000 0.0622744), wk = 0.0156250 k( 88) = ( -0.7500000 -0.1250000 -0.0622744), wk = 0.0156250 k( 89) = ( 0.7500000 0.1250000 -0.0622744), wk = 0.0156250 k( 90) = ( -0.6250000 0.7500000 -0.3113718), wk = 0.0156250 k( 91) = ( -0.6250000 -0.7500000 0.3113718), wk = 0.0156250 k( 92) = ( 0.6250000 0.7500000 0.3113718), wk = 0.0156250 k( 93) = ( -0.7500000 0.6250000 0.3113718), wk = 0.0156250 k( 94) = ( 0.7500000 -0.6250000 0.3113718), wk = 0.0156250 k( 95) = ( -0.7500000 -0.6250000 -0.3113718), wk = 0.0156250 k( 96) = ( 0.7500000 0.6250000 -0.3113718), wk = 0.0156250 Dense grid: 100025 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 25289 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 3173, 20) NL pseudopotentials 3.97 Mb ( 3173, 82) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 0.76 Mb ( 100025) G-vector shells 0.04 Mb ( 5612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 3173, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.03 Mb ( 82, 20) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : /home/neeraj/espresso-5.1/tempdir/CuInS2.save/charge-density.dat Starting wfc are 46 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 37.8 total cpu time spent up to now is 361.9 secs End of band structure calculation k =-0.1250 0.0000 0.1868 ( 3139 PWs) bands (ev): -9.7703 -7.6106 -7.0249 -7.0007 -6.9370 -6.9082 -6.8282 -6.6922 -6.6449 -6.6114 -6.5961 -6.0110 -5.6227 -5.1007 -1.7727 -1.4147 -0.7489 0.4968 0.8171 1.4166 k = 0.3750 0.0000-0.0623 ( 3149 PWs) bands (ev): -9.7419 -7.6448 -7.0143 -6.9996 -6.9407 -6.9080 -6.8264 -6.6862 -6.6462 -6.6108 -6.5949 -6.0445 -5.5185 -5.2138 -1.8221 -1.4272 -0.7304 0.5919 0.9212 1.4484 k =-0.1250 0.2500 0.3114 ( 3157 PWs) bands (ev): -9.7228 -7.6243 -7.0510 -7.0241 -6.9475 -6.9100 -6.7696 -6.6791 -6.6250 -6.6088 -6.5887 -6.0779 -5.6974 -5.1286 -1.7925 -1.4199 -0.8583 0.7682 0.9661 1.3255 k = 0.3750 0.2500 0.0623 ( 3169 PWs) bands (ev): -9.6999 -7.6702 -7.0390 -7.0168 -6.9735 -6.9083 -6.7656 -6.6681 -6.6275 -6.6081 -6.5879 -6.1033 -5.5504 -5.2248 -1.8234 -1.4539 -0.8142 0.6691 1.1292 1.5435 k =-0.1250-0.5000-0.0623 ( 3163 PWs) bands (ev): -9.6719 -7.6885 -7.0694 -7.0318 -6.9625 -6.9107 -6.7688 -6.6490 -6.6281 -6.5980 -6.5690 -6.1701 -5.6322 -5.1315 -1.7655 -1.4450 -0.8978 0.8101 1.0758 1.5007 k = 0.3750-0.5000-0.3114 ( 3169 PWs) bands (ev): -9.6607 -7.6495 -7.0691 -7.0379 -6.9729 -6.9089 -6.7571 -6.6529 -6.6300 -6.5976 -6.5666 -6.0989 -5.7328 -5.1888 -1.8406 -1.4357 -0.9153 0.8054 1.2292 1.5169 k =-0.1250-0.2500 0.0623 ( 3159 PWs) bands (ev): -9.7222 -7.6727 -7.0342 -7.0187 -6.9555 -6.9158 -6.8120 -6.6682 -6.6267 -6.6100 -6.5866 -6.0867 -5.5763 -5.1037 -1.7564 -1.4314 -0.8045 0.5736 1.0630 1.4656 k = 0.3750-0.2500-0.1868 ( 3173 PWs) bands (ev): -9.7045 -7.6239 -7.0438 -7.0284 -6.9433 -6.9137 -6.8003 -6.6756 -6.6253 -6.6083 -6.5858 -6.0186 -5.7231 -5.1805 -1.8439 -1.4163 -0.8372 0.8461 1.0005 1.4065 k = 0.1250-0.2500 0.1868 ( 3161 PWs) bands (ev): -9.7277 -7.6367 -7.0310 -7.0236 -6.9624 -6.9083 -6.8044 -6.6766 -6.6253 -6.6056 -6.5861 -6.0222 -5.7182 -5.0859 -1.7962 -1.4239 -0.8670 0.7038 1.0880 1.5104 k = 0.6250-0.2500-0.0623 ( 3157 PWs) bands (ev): -9.6955 -7.6605 -7.0473 -7.0181 -6.9569 -6.9062 -6.7896 -6.6657 -6.6217 -6.6053 -6.5861 -6.0842 -5.5786 -5.2536 -1.8314 -1.4355 -0.8399 0.5865 0.9200 1.6058 k = 0.1250 0.0000 0.3114 ( 3156 PWs) bands (ev): -9.7667 -7.6102 -7.0247 -7.0001 -6.9532 -6.9087 -6.7718 -6.6940 -6.6451 -6.6097 -6.5954 -6.0347 -5.6346 -5.1352 -1.7968 -1.4278 -0.7949 0.4678 0.8067 1.4892 k = 0.6250 0.0000 0.0623 ( 3160 PWs) bands (ev): -9.7385 -7.6442 -7.0176 -6.9947 -6.9570 -6.9089 -6.7706 -6.6863 -6.6460 -6.6090 -6.5943 -6.0647 -5.5318 -5.2541 -1.8392 -1.4418 -0.7766 0.5745 0.8447 1.5349 k = 0.1250-0.7500-0.0623 ( 3160 PWs) bands (ev): -9.7141 -7.6606 -7.0542 -7.0149 -6.9579 -6.9049 -6.7577 -6.6692 -6.6218 -6.6044 -6.5894 -6.1240 -5.6028 -5.1729 -1.7797 -1.4361 -0.8561 0.5095 0.9211 1.5019 k = 0.6250-0.7500-0.3114 ( 3169 PWs) bands (ev): -9.7057 -7.6339 -7.0366 -7.0200 -6.9750 -6.9050 -6.7603 -6.6774 -6.6255 -6.6027 -6.5873 -6.0222 -5.7350 -5.1817 -1.8620 -1.4434 -0.8718 0.7564 1.3020 1.4564 k = 0.1250 0.0000 0.1868 ( 3139 PWs) bands (ev): -9.7719 -7.6160 -7.0209 -6.9993 -6.9491 -6.9088 -6.8028 -6.6963 -6.6445 -6.6091 -6.5956 -6.0289 -5.6176 -5.0833 -1.7949 -1.4242 -0.7485 0.4517 0.9030 1.4768 k = 0.0000-0.1250-0.1868 ( 3139 PWs) bands (ev): -9.7629 -7.6189 -7.0321 -7.0091 -6.9437 -6.9107 -6.8011 -6.6901 -6.6375 -6.6116 -6.5946 -6.0453 -5.6308 -5.0718 -1.7766 -1.4196 -0.7596 0.4857 0.9154 1.4238 k = 0.0000 0.1250-0.1868 ( 3139 PWs) bands (ev): -9.7630 -7.6206 -7.0245 -7.0069 -6.9496 -6.9077 -6.8192 -6.6875 -6.6366 -6.6098 -6.5947 -6.0178 -5.6449 -5.0782 -1.7668 -1.4194 -0.7958 0.5230 0.8881 1.4743 k =-0.3750 0.0000-0.0623 ( 3149 PWs) bands (ev): -9.7437 -7.6498 -7.0107 -6.9970 -6.9529 -6.9089 -6.8008 -6.6905 -6.6454 -6.6087 -6.5943 -6.0610 -5.5205 -5.1930 -1.8403 -1.4381 -0.7267 0.5787 0.9994 1.4062 k = 0.0000 0.3750 0.0623 ( 3149 PWs) bands (ev): -9.6920 -7.6877 -7.0601 -7.0295 -6.9536 -6.9142 -6.7942 -6.6518 -6.6232 -6.6073 -6.5739 -6.1386 -5.6282 -5.0770 -1.7625 -1.4413 -0.8434 0.7366 1.0727 1.5845 k = 0.0000-0.3750 0.0623 ( 3149 PWs) bands (ev): -9.6924 -7.6876 -7.0501 -7.0297 -6.9547 -6.9172 -6.8089 -6.6557 -6.6216 -6.6062 -6.5719 -6.1128 -5.6420 -5.0836 -1.7503 -1.4353 -0.8755 0.7277 1.0675 1.5729 k = 0.1250-0.2500 0.3114 ( 3157 PWs) bands (ev): -9.7243 -7.6308 -7.0356 -7.0223 -6.9636 -6.9059 -6.7835 -6.6776 -6.6246 -6.6035 -6.5876 -6.0331 -5.7262 -5.1277 -1.7907 -1.4253 -0.9079 0.7128 1.0577 1.4333 k = 0.1250 0.2500-0.3114 ( 3157 PWs) bands (ev): -9.7161 -7.6623 -7.0385 -7.0177 -6.9556 -6.9088 -6.8018 -6.6676 -6.6227 -6.6057 -6.5876 -6.0825 -5.6046 -5.1688 -1.7515 -1.4264 -0.8746 0.5500 0.9432 1.4699 k =-0.1250-0.2500-0.3114 ( 3157 PWs) bands (ev): -9.7167 -7.6655 -7.0550 -7.0159 -6.9584 -6.9063 -6.7536 -6.6694 -6.6238 -6.6074 -6.5894 -6.1347 -5.5878 -5.1410 -1.7877 -1.4409 -0.8168 0.5172 0.9491 1.5061 k = 0.2500-0.1250-0.3114 ( 3157 PWs) bands (ev): -9.7423 -7.6075 -7.0318 -7.0123 -6.9396 -6.9101 -6.7960 -6.6872 -6.6368 -6.6132 -6.5942 -6.0072 -5.6836 -5.1787 -1.8057 -1.4173 -0.8120 0.6896 0.8379 1.4047 k =-0.2500 0.1250-0.3114 ( 3157 PWs) bands (ev): -9.7452 -7.6189 -7.0206 -7.0084 -6.9624 -6.9061 -6.7698 -6.6901 -6.6358 -6.6080 -6.5938 -6.0183 -5.6827 -5.1563 -1.8352 -1.4368 -0.8298 0.6229 1.0104 1.5021 k = 0.2500 0.1250 0.3114 ( 3157 PWs) bands (ev): -9.7382 -7.6528 -7.0317 -7.0007 -6.9616 -6.9063 -6.7550 -6.6842 -6.6368 -6.6089 -6.5935 -6.0956 -5.5451 -5.1873 -1.8229 -1.4406 -0.7722 0.4799 0.8493 1.5227 k =-0.2500-0.1250 0.3114 ( 3157 PWs) bands (ev): -9.7355 -7.6445 -7.0277 -7.0055 -6.9479 -6.9067 -6.8095 -6.6754 -6.6364 -6.6118 -6.5944 -6.0535 -5.5424 -5.2322 -1.7818 -1.4213 -0.8009 0.5791 0.7103 1.5139 k =-0.3750-0.2500 0.0623 ( 3169 PWs) bands (ev): -9.6989 -7.6658 -7.0352 -7.0207 -6.9658 -6.9112 -6.7855 -6.6676 -6.6274 -6.6090 -6.5873 -6.0898 -5.5446 -5.2462 -1.8098 -1.4389 -0.8258 0.6884 1.0455 1.5234 k =-0.3750 0.2500-0.0623 ( 3169 PWs) bands (ev): -9.7074 -7.6346 -7.0395 -7.0235 -6.9649 -6.9050 -6.7908 -6.6753 -6.6245 -6.6055 -6.5845 -6.0180 -5.7223 -5.1469 -1.8727 -1.4319 -0.8283 0.7693 1.1824 1.3564 k = 0.3750-0.2500-0.0623 ( 3169 PWs) bands (ev): -9.7062 -7.6294 -7.0427 -7.0263 -6.9521 -6.9090 -6.8022 -6.6745 -6.6247 -6.6076 -6.5847 -6.0175 -5.7199 -5.1569 -1.8595 -1.4225 -0.8235 0.7887 1.1162 1.3425 k = 0.2500 0.3750-0.0623 ( 3169 PWs) bands (ev): -9.6778 -7.6826 -7.0526 -7.0296 -6.9705 -6.9134 -6.7793 -6.6566 -6.6265 -6.6037 -6.5732 -6.1266 -5.5950 -5.1854 -1.7783 -1.4397 -0.8805 0.6777 1.1448 1.5149 k =-0.2500-0.3750-0.0623 ( 3169 PWs) bands (ev): -9.6779 -7.6850 -7.0602 -7.0281 -6.9725 -6.9105 -6.7628 -6.6545 -6.6274 -6.6031 -6.5754 -6.1443 -5.5920 -5.1721 -1.7895 -1.4523 -0.8587 0.6824 1.1537 1.5711 k = 0.2500-0.3750 0.0623 ( 3169 PWs) bands (ev): -9.6856 -7.6510 -7.0526 -7.0357 -6.9644 -6.9097 -6.8012 -6.6577 -6.6210 -6.6040 -6.5705 -6.0447 -5.7569 -5.1103 -1.8388 -1.4243 -0.8847 0.9135 1.0276 1.6025 k =-0.2500 0.3750 0.0623 ( 3169 PWs) bands (ev): -9.6850 -7.6487 -7.0595 -7.0363 -6.9560 -6.9113 -6.7998 -6.6543 -6.6226 -6.6057 -6.5712 -6.0636 -5.7447 -5.1102 -1.8373 -1.4244 -0.8659 0.9345 1.0838 1.3731 k = 0.1250 0.5000-0.0623 ( 3163 PWs) bands (ev): -9.6724 -7.6880 -7.0605 -7.0318 -6.9639 -6.9130 -6.7831 -6.6541 -6.6255 -6.5992 -6.5656 -6.1448 -5.6444 -5.1386 -1.7535 -1.4372 -0.9279 0.7955 1.0561 1.5374 k = 0.1250-0.5000 0.0623 ( 3163 PWs) bands (ev): -9.6722 -7.6903 -7.0604 -7.0331 -6.9579 -6.9118 -6.8037 -6.6481 -6.6204 -6.6004 -6.5648 -6.1271 -5.6668 -5.1179 -1.7688 -1.4384 -0.9056 0.7195 1.0768 1.6082 k =-0.1250 0.5000 0.0623 ( 3163 PWs) bands (ev): -9.6718 -7.6907 -7.0698 -7.0328 -6.9566 -6.9091 -6.7907 -6.6421 -6.6230 -6.6005 -6.5671 -6.1530 -5.6535 -5.1107 -1.7808 -1.4455 -0.8754 0.7207 1.1232 1.5599 k =-0.5000-0.1250 0.0623 ( 3163 PWs) bands (ev): -9.7226 -7.6480 -7.0203 -7.0074 -6.9523 -6.9091 -6.7973 -6.6780 -6.6387 -6.6124 -6.5937 -6.0560 -5.5282 -5.2761 -1.8275 -1.4356 -0.7884 0.7152 0.8894 1.5318 k = 0.5000 0.1250 0.0623 ( 3163 PWs) bands (ev): -9.7242 -7.6536 -7.0182 -7.0034 -6.9640 -6.9077 -6.7749 -6.6805 -6.6381 -6.6105 -6.5933 -6.0712 -5.5339 -5.2528 -1.8446 -1.4491 -0.7844 0.6782 1.0163 1.4834 k =-0.5000 0.1250-0.0623 ( 3163 PWs) bands (ev): -9.7245 -7.6524 -7.0241 -7.0020 -6.9602 -6.9053 -6.7824 -6.6852 -6.6362 -6.6072 -6.5922 -6.0664 -5.5494 -5.2304 -1.8598 -1.4426 -0.7673 0.6037 0.9428 1.5044 k = 0.5000-0.1250-0.0623 ( 3163 PWs) bands (ev): -9.7228 -7.6468 -7.0261 -7.0055 -6.9484 -6.9062 -6.8066 -6.6814 -6.6365 -6.6094 -6.5928 -6.0514 -5.5454 -5.2524 -1.8410 -1.4308 -0.7721 0.6094 0.8909 1.5436 k =-0.3750 0.5000-0.3114 ( 3169 PWs) bands (ev): -9.6612 -7.6489 -7.0601 -7.0387 -6.9762 -6.9105 -6.7665 -6.6592 -6.6274 -6.5982 -6.5641 -6.0763 -5.7402 -5.1991 -1.8350 -1.4238 -0.9428 0.7829 1.1834 1.5816 k =-0.3750-0.5000 0.3114 ( 3169 PWs) bands (ev): -9.6610 -7.6514 -7.0597 -7.0418 -6.9718 -6.9087 -6.7832 -6.6523 -6.6231 -6.5987 -6.5638 -6.0685 -5.7456 -5.1864 -1.8501 -1.4239 -0.9366 0.8571 1.0833 1.5903 k = 0.3750 0.5000 0.3114 ( 3169 PWs) bands (ev): -9.6605 -7.6518 -7.0700 -7.0399 -6.9683 -6.9071 -6.7747 -6.6451 -6.6261 -6.5993 -6.5654 -6.0912 -5.7376 -5.1760 -1.8559 -1.4352 -0.9093 0.9065 1.1065 1.4486 k =-0.5000 0.3750 0.3114 ( 3169 PWs) bands (ev): -9.6694 -7.6385 -7.0557 -7.0389 -6.9651 -6.9124 -6.7710 -6.6623 -6.6283 -6.6008 -6.5721 -6.0621 -5.7288 -5.2204 -1.8419 -1.4205 -0.9122 0.7979 1.1232 1.5783 k = 0.5000-0.3750 0.3114 ( 3169 PWs) bands (ev): -9.6707 -7.6468 -7.0588 -7.0316 -6.9800 -6.9068 -6.7530 -6.6624 -6.6252 -6.5990 -6.5727 -6.0648 -5.7361 -5.2008 -1.8595 -1.4441 -0.9056 0.7754 1.2851 1.5212 k =-0.5000-0.3750-0.3114 ( 3169 PWs) bands (ev): -9.6705 -7.6486 -7.0603 -7.0337 -6.9757 -6.9049 -6.7675 -6.6567 -6.6222 -6.5994 -6.5717 -6.0608 -5.7370 -5.1890 -1.8757 -1.4420 -0.9000 0.8454 1.1429 1.4591 k = 0.5000 0.3750-0.3114 ( 3169 PWs) bands (ev): -9.6693 -7.6403 -7.0575 -7.0402 -6.9604 -6.9108 -6.7859 -6.6563 -6.6249 -6.6014 -6.5711 -6.0588 -5.7293 -5.2091 -1.8560 -1.4203 -0.9069 0.8607 1.0516 1.5561 k = 0.1250 0.2500 0.0623 ( 3159 PWs) bands (ev): -9.7224 -7.6740 -7.0417 -7.0183 -6.9577 -6.9128 -6.7933 -6.6683 -6.6271 -6.6110 -6.5875 -6.1068 -5.5696 -5.0923 -1.7697 -1.4391 -0.7796 0.5602 1.0598 1.5393 k = 0.1250-0.2500-0.0623 ( 3159 PWs) bands (ev): -9.7292 -7.6363 -7.0418 -7.0249 -6.9425 -6.9178 -6.8122 -6.6751 -6.6263 -6.6099 -6.5861 -6.0446 -5.6926 -5.0578 -1.7986 -1.4206 -0.7988 0.7173 1.0773 1.4413 k =-0.1250 0.2500-0.0623 ( 3159 PWs) bands (ev): -9.7298 -7.6390 -7.0343 -7.0242 -6.9533 -6.9134 -6.8161 -6.6754 -6.6261 -6.6080 -6.5855 -6.0274 -5.7039 -5.0571 -1.7992 -1.4218 -0.8213 0.7028 1.0836 1.6030 k =-0.2500-0.1250-0.0623 ( 3159 PWs) bands (ev): -9.7435 -7.6585 -7.0212 -7.0030 -6.9571 -6.9093 -6.8008 -6.6829 -6.6385 -6.6111 -6.5939 -6.0769 -5.5216 -5.1416 -1.8025 -1.4373 -0.7283 0.5260 0.9802 1.4750 k = 0.2500 0.1250-0.0623 ( 3159 PWs) bands (ev): -9.7424 -7.6552 -7.0198 -7.0046 -6.9490 -6.9109 -6.8231 -6.6803 -6.6386 -6.6117 -6.5942 -6.0604 -5.5212 -5.1596 -1.7869 -1.4275 -0.7405 0.5602 0.9162 1.4649 k =-0.2500 0.1250 0.0623 ( 3159 PWs) bands (ev): -9.7494 -7.6182 -7.0255 -7.0107 -6.9371 -6.9108 -6.8284 -6.6913 -6.6369 -6.6100 -6.5935 -6.0052 -5.6609 -5.1028 -1.8196 -1.4186 -0.7480 0.6147 1.0856 1.3211 k = 0.2500-0.1250 0.0623 ( 3159 PWs) bands (ev): -9.7506 -7.6228 -7.0200 -7.0093 -6.9516 -6.9067 -6.8153 -6.6927 -6.6365 -6.6082 -6.5932 -6.0099 -5.6601 -5.0931 -1.8327 -1.4263 -0.7561 0.6034 1.1229 1.4063 k =-0.3750 0.2500-0.1868 ( 3173 PWs) bands (ev): -9.7071 -7.6365 -7.0368 -7.0210 -6.9735 -6.9040 -6.7739 -6.6768 -6.6247 -6.6034 -6.5855 -6.0199 -5.7289 -5.1569 -1.8742 -1.4401 -0.8489 0.7634 1.2731 1.4007 k =-0.3750-0.2500 0.1868 ( 3173 PWs) bands (ev): -9.6972 -7.6611 -7.0351 -7.0241 -6.9547 -6.9134 -6.8015 -6.6665 -6.6255 -6.6083 -6.5867 -6.0796 -5.5505 -5.2630 -1.8067 -1.4268 -0.8388 0.6927 0.9407 1.5481 k = 0.3750 0.2500 0.1868 ( 3173 PWs) bands (ev): -9.6996 -7.6719 -7.0444 -7.0151 -6.9739 -6.9059 -6.7530 -6.6680 -6.6261 -6.6056 -6.5881 -6.1120 -5.5641 -5.2116 -1.8417 -1.4609 -0.8103 0.6544 1.0706 1.5239 k =-0.2500 0.3750 0.1868 ( 3173 PWs) bands (ev): -9.6836 -7.6440 -7.0642 -7.0360 -6.9536 -6.9114 -6.7855 -6.6565 -6.6250 -6.6043 -6.5729 -6.0853 -5.7350 -5.1282 -1.8285 -1.4251 -0.8713 0.9762 1.1542 1.2034 k = 0.2500-0.3750 0.1868 ( 3173 PWs) bands (ev): -9.6852 -7.6498 -7.0488 -7.0337 -6.9722 -6.9084 -6.7906 -6.6634 -6.6210 -6.6014 -6.5707 -6.0399 -5.7636 -5.1288 -1.8308 -1.4251 -0.9163 0.8795 1.0689 1.6249 k =-0.2500-0.3750-0.1868 ( 3173 PWs) bands (ev): -9.6769 -7.6855 -7.0669 -7.0277 -6.9704 -6.9076 -6.7551 -6.6506 -6.6259 -6.6008 -6.5770 -6.1555 -5.6003 -5.1644 -1.8046 -1.4598 -0.8472 0.6880 1.0832 1.6174 k = 0.2500 0.3750-0.1868 ( 3173 PWs) bands (ev): -9.6768 -7.6798 -7.0479 -7.0324 -6.9650 -6.9144 -6.7944 -6.6566 -6.6236 -6.6026 -6.5718 -6.1124 -5.6080 -5.1964 -1.7759 -1.4313 -0.9001 0.6718 1.0841 1.5125 k =-0.1250 0.2500 0.1868 ( 3161 PWs) bands (ev): -9.7263 -7.6303 -7.0483 -7.0251 -6.9419 -6.9149 -6.7934 -6.6766 -6.6256 -6.6105 -6.5874 -6.0649 -5.6902 -5.0872 -1.7959 -1.4199 -0.8150 0.7469 1.0383 1.3199 k =-0.1250-0.2500-0.1868 ( 3161 PWs) bands (ev): -9.7201 -7.6711 -7.0500 -7.0174 -6.9585 -6.9091 -6.7691 -6.6686 -6.6260 -6.6102 -6.5886 -6.1269 -5.5742 -5.1076 -1.7829 -1.4427 -0.7847 0.5384 1.0038 1.5222 k = 0.1250 0.2500-0.1868 ( 3161 PWs) bands (ev): -9.7196 -7.6678 -7.0321 -7.0194 -6.9544 -6.9140 -6.8155 -6.6678 -6.6249 -6.6081 -6.5867 -6.0769 -5.5906 -5.1352 -1.7490 -1.4259 -0.8438 0.5714 1.0029 1.4466 k =-0.2500 0.1250-0.1868 ( 3161 PWs) bands (ev): -9.7488 -7.6231 -7.0176 -7.0086 -6.9613 -6.9058 -6.7911 -6.6927 -6.6359 -6.6073 -6.5933 -6.0155 -5.6693 -5.1148 -1.8400 -1.4329 -0.7910 0.6088 1.0864 1.5197 k = 0.2500-0.1250-0.1868 ( 3161 PWs) bands (ev): -9.7460 -7.6119 -7.0301 -7.0121 -6.9312 -6.9136 -6.8202 -6.6894 -6.6369 -6.6119 -6.5939 -6.0042 -5.6708 -5.1378 -1.8092 -1.4141 -0.7722 0.6477 0.9517 1.3557 k =-0.2500-0.1250 0.1868 ( 3161 PWs) bands (ev): -9.7391 -7.6494 -7.0221 -7.0065 -6.9444 -6.9098 -6.8269 -6.6770 -6.6379 -6.6121 -6.5945 -6.0512 -5.5298 -5.1967 -1.7792 -1.4198 -0.7708 0.5881 0.7886 1.4858 k = 0.2500 0.1250 0.1868 ( 3161 PWs) bands (ev): -9.7418 -7.6576 -7.0260 -7.0020 -6.9613 -6.9077 -6.7728 -6.6842 -6.6378 -6.6101 -6.5937 -6.0920 -5.5315 -5.1527 -1.8183 -1.4416 -0.7416 0.4961 0.9330 1.5001 k =-0.6250 0.2500-0.0623 ( 3157 PWs) bands (ev): -9.6964 -7.6650 -7.0504 -7.0154 -6.9642 -6.9040 -6.7692 -6.6665 -6.6224 -6.6037 -6.5863 -6.0975 -5.5838 -5.2326 -1.8479 -1.4476 -0.8276 0.5863 0.9284 1.5886 k =-0.6250-0.2500 0.0623 ( 3157 PWs) bands (ev): -9.7028 -7.6230 -7.0402 -7.0259 -6.9593 -6.9096 -6.7661 -6.6779 -6.6274 -6.6062 -6.5882 -6.0231 -5.7344 -5.2157 -1.8341 -1.4271 -0.8790 0.7989 1.0510 1.4592 k = 0.6250 0.2500 0.0623 ( 3157 PWs) bands (ev): -9.7039 -7.6283 -7.0381 -7.0221 -6.9696 -6.9070 -6.7566 -6.6775 -6.6269 -6.6040 -6.5884 -6.0236 -5.7369 -5.2064 -1.8448 -1.4384 -0.8838 0.7622 1.1837 1.4572 k =-0.2500 0.6250 0.0623 ( 3157 PWs) bands (ev): -9.6744 -7.6809 -7.0675 -7.0277 -6.9627 -6.9053 -6.7761 -6.6476 -6.6207 -6.5983 -6.5740 -6.1362 -5.6297 -5.1785 -1.8137 -1.4491 -0.8700 0.5942 1.0550 1.6016 k = 0.2500-0.6250 0.0623 ( 3157 PWs) bands (ev): -9.6743 -7.6786 -7.0603 -7.0292 -6.9604 -6.9075 -6.7919 -6.6508 -6.6191 -6.5992 -6.5724 -6.1178 -5.6336 -5.1918 -1.8005 -1.4389 -0.8920 0.5889 1.0648 1.5768 k =-0.2500-0.6250-0.0623 ( 3157 PWs) bands (ev): -9.6819 -7.6385 -7.0620 -7.0325 -6.9635 -6.9103 -6.7535 -6.6688 -6.6276 -6.5985 -6.5746 -6.0951 -5.7377 -5.1729 -1.8111 -1.4235 -0.9266 0.8235 1.2521 1.2964 k = 0.2500 0.6250-0.0623 ( 3157 PWs) bands (ev): -9.6825 -7.6408 -7.0568 -7.0308 -6.9699 -6.9094 -6.7574 -6.6705 -6.6258 -6.5985 -6.5728 -6.0765 -5.7487 -5.1733 -1.8107 -1.4240 -0.9451 0.8013 1.2363 1.3835 k =-0.1250 0.0000 0.3114 ( 3156 PWs) bands (ev): -9.7651 -7.6048 -7.0283 -7.0018 -6.9444 -6.9081 -6.7955 -6.6890 -6.6452 -6.6125 -6.5960 -6.0162 -5.6395 -5.1524 -1.7742 -1.4193 -0.7952 0.5311 0.7039 1.4468 k = 0.0000 0.1250-0.3114 ( 3156 PWs) bands (ev): -9.7579 -7.6141 -7.0284 -7.0084 -6.9537 -6.9058 -6.7905 -6.6856 -6.6355 -6.6104 -6.5949 -6.0253 -5.6613 -5.1299 -1.7678 -1.4229 -0.8424 0.5523 0.7848 1.4806 k = 0.0000-0.1250-0.3114 ( 3156 PWs) bands (ev): -9.7578 -7.6124 -7.0361 -7.0093 -6.9492 -6.9078 -6.7711 -6.6893 -6.6367 -6.6123 -6.5946 -6.0547 -5.6462 -5.1233 -1.7791 -1.4215 -0.8090 0.5087 0.8167 1.4433 k =-0.6250 0.0000 0.0623 ( 3160 PWs) bands (ev): -9.7367 -7.6391 -7.0206 -6.9978 -6.9479 -6.9082 -6.7940 -6.6814 -6.6467 -6.6117 -6.5949 -6.0477 -5.5280 -5.2763 -1.8207 -1.4316 -0.7798 0.6010 0.7712 1.5418 k = 0.0000 0.6250-0.0623 ( 3160 PWs) bands (ev): -9.6877 -7.6779 -7.0581 -7.0265 -6.9582 -6.9088 -6.7832 -6.6595 -6.6212 -6.5987 -6.5730 -6.1346 -5.6520 -5.1390 -1.7475 -1.4339 -0.9307 0.6873 1.0865 1.4439 k = 0.0000-0.6250-0.0623 ( 3160 PWs) bands (ev): -9.6873 -7.6780 -7.0668 -7.0267 -6.9565 -6.9076 -6.7668 -6.6565 -6.6231 -6.5976 -6.5759 -6.1622 -5.6379 -5.1324 -1.7616 -1.4390 -0.8995 0.6935 1.0900 1.4204 k =-0.1250 0.7500-0.0623 ( 3160 PWs) bands (ev): -9.7139 -7.6592 -7.0479 -7.0155 -6.9570 -6.9054 -6.7780 -6.6681 -6.6213 -6.6040 -6.5886 -6.1017 -5.6100 -5.1846 -1.7641 -1.4308 -0.8796 0.5226 0.9182 1.4913 k =-0.1250-0.7500 0.0623 ( 3160 PWs) bands (ev): -9.7214 -7.6247 -7.0433 -7.0218 -6.9595 -6.9057 -6.7640 -6.6788 -6.6244 -6.6032 -6.5891 -6.0555 -5.7225 -5.1578 -1.7876 -1.4243 -0.9219 0.7301 0.9991 1.3924 k = 0.1250 0.7500 0.0623 ( 3160 PWs) bands (ev): -9.7208 -7.6220 -7.0491 -7.0227 -6.9538 -6.9071 -6.7572 -6.6800 -6.6246 -6.6055 -6.5895 -6.0746 -5.7103 -5.1580 -1.7890 -1.4216 -0.9019 0.7556 0.9550 1.3594 k =-0.7500 0.1250 0.0623 ( 3160 PWs) bands (ev): -9.7338 -7.6435 -7.0329 -7.0027 -6.9540 -6.9052 -6.7816 -6.6772 -6.6355 -6.6104 -6.5941 -6.0667 -5.5525 -5.2446 -1.7947 -1.4294 -0.8135 0.5238 0.7255 1.5306 k = 0.7500-0.1250 0.0623 ( 3160 PWs) bands (ev): -9.7349 -7.6470 -7.0345 -7.0007 -6.9590 -6.9054 -6.7589 -6.6814 -6.6358 -6.6089 -6.5936 -6.0846 -5.5540 -5.2257 -1.8123 -1.4366 -0.8018 0.4870 0.7770 1.5335 k =-0.7500-0.1250-0.0623 ( 3160 PWs) bands (ev): -9.7417 -7.6125 -7.0259 -7.0095 -6.9575 -6.9068 -6.7622 -6.6866 -6.6363 -6.6107 -6.5942 -6.0168 -5.6919 -5.1930 -1.8220 -1.4353 -0.8506 0.6472 0.9128 1.4670 k = 0.7500 0.1250-0.0623 ( 3160 PWs) bands (ev): -9.7406 -7.6078 -7.0302 -7.0112 -6.9495 -6.9079 -6.7722 -6.6857 -6.6368 -6.6130 -6.5943 -6.0123 -5.6921 -5.2021 -1.8101 -1.4271 -0.8436 0.6844 0.8317 1.4386 k =-0.6250 0.7500-0.3114 ( 3169 PWs) bands (ev): -9.7030 -7.6212 -7.0425 -7.0285 -6.9478 -6.9128 -6.7848 -6.6772 -6.6266 -6.6077 -6.5871 -6.0210 -5.7290 -5.2046 -1.8341 -1.4176 -0.8601 0.8779 0.9400 1.4542 k =-0.6250-0.7500 0.3114 ( 3169 PWs) bands (ev): -9.6981 -7.6697 -7.0491 -7.0146 -6.9701 -6.9043 -6.7543 -6.6676 -6.6241 -6.6036 -6.5873 -6.1096 -5.5778 -5.2150 -1.8527 -1.4574 -0.8156 0.6257 0.9670 1.5516 k = 0.6250 0.7500 0.3114 ( 3169 PWs) bands (ev): -9.6958 -7.6589 -7.0410 -7.0220 -6.9512 -6.9111 -6.8034 -6.6657 -6.6230 -6.6069 -6.5863 -6.0773 -5.5647 -5.2659 -1.8148 -1.4263 -0.8449 0.6401 0.9114 1.5902 k =-0.7500 0.6250 0.3114 ( 3169 PWs) bands (ev): -9.6839 -7.6455 -7.0513 -7.0312 -6.9739 -6.9084 -6.7731 -6.6682 -6.6230 -6.5996 -6.5713 -6.0532 -5.7598 -5.1550 -1.8187 -1.4252 -0.9411 0.8275 1.1672 1.4991 k = 0.7500-0.6250 0.3114 ( 3169 PWs) bands (ev): -9.6823 -7.6398 -7.0648 -7.0347 -6.9572 -6.9108 -6.7657 -6.6628 -6.6271 -6.6008 -6.5746 -6.0983 -5.7324 -5.1541 -1.8181 -1.4245 -0.8964 0.9025 1.1953 1.2469 k =-0.7500-0.6250-0.3114 ( 3169 PWs) bands (ev): -9.6753 -7.6781 -7.0515 -7.0318 -6.9608 -6.9118 -6.7994 -6.6545 -6.6203 -6.6008 -6.5717 -6.1085 -5.6243 -5.1991 -1.7845 -1.4316 -0.9049 0.6330 1.0577 1.5427 k = 0.7500 0.6250-0.3114 ( 3169 PWs) bands (ev): -9.6754 -7.6838 -7.0699 -7.0275 -6.9665 -6.9056 -6.7610 -6.6475 -6.6233 -6.5988 -6.5761 -6.1524 -5.6157 -5.1670 -1.8153 -1.4578 -0.8519 0.6500 1.0381 1.6097 highest occupied level (ev): 0.4252 Writing output data file CuInS2.save init_run : 4.23s CPU 4.32s WALL ( 1 calls) electrons : 355.75s CPU 357.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.43s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 355.75s CPU 357.26s WALL ( 1 calls) v_of_rho : 0.37s CPU 0.38s WALL ( 1 calls) newd : 0.72s CPU 0.73s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 96 calls) cegterg : 321.33s CPU 322.70s WALL ( 219 calls) Called by *egterg: h_psi : 257.16s CPU 258.29s WALL ( 3945 calls) s_psi : 23.09s CPU 23.17s WALL ( 3945 calls) g_psi : 1.08s CPU 1.09s WALL ( 3630 calls) cdiaghg : 7.60s CPU 7.62s WALL ( 3726 calls) Called by h_psi: add_vuspsi : 22.89s CPU 22.97s WALL ( 3945 calls) General routines calbec : 24.15s CPU 24.24s WALL ( 3945 calls) fft : 0.17s CPU 0.17s WALL ( 13 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 158.16s CPU 158.78s WALL ( 86344 calls) interpolate : 0.02s CPU 0.02s WALL ( 1 calls) davcio : 0.00s CPU 0.63s WALL ( 96 calls) PWSCF : 6m 0.35s CPU 6m 3.05s WALL This run was terminated on: 18:29:43 27Aug2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=